1-chloro-4-isocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 35940
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c1(C(F)(F)F)c(ccc(c1)N=C=O)Cl
• Canonical SMILES: O=C=Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate; 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 327-78-6
• MDL Number: MFCD00013874
• PubChem SID: 160999247
• PubChem CID: 2733265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3646946
• LogD (pH = 7.4): 3.3646946
• Log P: 3.3646946
• Molar Refractivity: 45.9085 cm^3
• Polarizability: 15.984405 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C
• Boiling Point: 86-90°C/14mm
• Flash Point: 99°C

Safety Information

• Storage Warning: Harmful/Moisture Sensitive; IRRITANT
• TSCA Listed: false